ethyl 2-ethoxy-7H-purine-6-carboxylate

C10H12N4O3 — CID 14642253

IUPACethyl 2-ethoxy-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(OCC)nc2nc[nH]c12
InChIInChI=1S/C10H12N4O3/c1-3-16-9(15)7-6-8(12-5-11-6)14-10(13-7)17-4-2/h5H,3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyYBVIYZAIVBVRSM-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.93
Rot. Bonds4

About ethyl 2-ethoxy-7H-purine-6-carboxylate

ethyl 2-ethoxy-7H-purine-6-carboxylate (PubChem CID 14642253) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 2-ethoxy-7H-purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-7H-purine-6-carboxylate
PubChem CID14642253
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-ethoxy-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(OCC)nc2nc[nH]c12
InChIInChI=1S/C10H12N4O3/c1-3-16-9(15)7-6-8(12-5-11-6)14-10(13-7)17-4-2/h5H,3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyYBVIYZAIVBVRSM-UHFFFAOYSA-N
XLogP0.93
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-ethoxy-7H-purine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-7H-purine-6-carboxylate?
The IUPAC name of ethyl 2-ethoxy-7H-purine-6-carboxylate (CID 14642253) is ethyl 2-ethoxy-7H-purine-6-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-7H-purine-6-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-7H-purine-6-carboxylate is CCOC(=O)c1nc(OCC)nc2nc[nH]c12.
What is the InChIKey of ethyl 2-ethoxy-7H-purine-6-carboxylate?
The InChIKey is YBVIYZAIVBVRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-3-16-9(15)7-6-8(12-5-11-6)14-10(13-7)17-4-2/h5H,3-4H2,1-2H3,(H,11,12,13,14).
What are the key properties of ethyl 2-ethoxy-7H-purine-6-carboxylate?
ethyl 2-ethoxy-7H-purine-6-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-7H-purine-6-carboxylate is sourced from PubChem (CID 14642253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).